BioLiP

PDB

BioLiP

PDB CCD ID:

X5U

Number of entries in BioLiP:

Chemical formula:

C10 H12 I N O2

InChI:

InChI=1S/C10H12INO2/c1-10(12,9(13)14)6-7-2-4-8(11)5-3-7/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1

InChIKey:

YNCJAZPOXKKAMD-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@](Cc1ccc(cc1)I)(C(=O)O)N
CACTVS 3.385	C[C@](N)(Cc1ccc(I)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(Cc1ccc(cc1)I)(C(=O)O)N
CACTVS 3.385	C[C](N)(Cc1ccc(I)cc1)C(O)=O

Name:

(S)-alpha-methyl-4-Iodophenylalanine;
(2S)-2-azanyl-3-(4-iodophenyl)-2-methyl-propanoic acid;
4-Iodo-alpha-methyl-L-phenylalanine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).